N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide

C35H48BrN9O4S — CID 166810911

About N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide

N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide (PubChem CID 166810911) has the molecular formula C35H48BrN9O4S and a molecular weight of 770.80 g/mol. Its IUPAC name is N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
• PubChem CID: 166810911
• Molecular Formula: C35H48BrN9O4S
• Molecular Weight: 770.80 g/mol
• Exact Mass: 769.27
• IUPAC Name: N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)CCCNC(=O)CC2
• InChI: InChI=1S/C35H48BrN9O4S/c1-42-16-18-44(19-17-42)26-11-14-45(15-12-26)30-22-32(49-3)29-21-25(30)8-10-33(46)37-13-5-6-24-7-9-28(31(20-24)43(2)50(4,47)48)39-34-27(36)23-38-35(40-29)41-34/h7,9,20-23,26H,5-6,8,10-19H2,1-4H3,(H,37,46)(H2,38,39,40,41)
• InChIKey: FTBSKCPBZMDKLL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.80
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide (CID 166810911) is N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)CCCNC(=O)CC2.

What is the InChIKey of N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The InChIKey is FTBSKCPBZMDKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48BrN9O4S/c1-42-16-18-44(19-17-42)26-11-14-45(15-12-26)30-22-32(49-3)29-21-25(30)8-10-33(46)37-13-5-6-24-7-9-28(31(20-24)43(2)50(4,47)48)39-34-27(36)23-38-35(40-29)41-34/h7,9,20-23,26H,5-6,8,10-19H2,1-4H3,(H,37,46)(H2,38,39,40,41).

What are the key properties of N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide has a molecular weight of 770.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166810911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).